Information card for entry 4331242

Structure parameters

• Chemical name: catena-[bis(μ~2~-1,2-di(tetrazol-2-yl)ethane)-bis(propionitrile)] -iron(II) diperchlorate
• Formula: C14 H22 Cl2 Fe N18 O8
• Calculated formula: C14 H22 Cl2 Fe N18 O8
• Title of publication: Role of Fe-N-C Geometry Flip-Flop in Bistability in Fe(tetrazol-2-yl)4(C2H5CN)2-Type Core Based Coordination Network
• Authors of publication: Agata Białońska; Robert Bronisz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12630 - 12637
• a: 8.149 ± 0.002 Å
• b: 15.727 ± 0.003 Å
• c: 11.222 ± 0.003 Å
• α: 90°
• β: 107.63 ± 0.03°
• γ: 90°
• Cell volume: 1370.7 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No